Benzene, (ethylthio)-
- Formula: C8H10S
- Molecular weight: 138.230
- IUPAC Standard InChI: InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
- IUPAC Standard InChIKey: AEHWKBXBXYNPCX-UHFFFAOYSA-N
- CAS Registry Number: 622-38-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Sulfide, ethyl phenyl; (Ethylthio)benzene; (Phenylthio)ethane; Ethyl phenyl sulfide; Phenyl ethyl sulfide; Thiophenetole; Ethyl phenyl sulphide; (1-Thiapropyl)benzene; NSC 75124
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 77. ± 3. | kJ/mol | Ccr | Mackle and Mayrick, 1962 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 7.88 ± 0.02 | PI | Trofimov, Mel'der, et al., 1975 | LLK |
| 8.8 | EI | Gowenlock, Kay, et al., 1963 | RDSH |
| 8.0 | PE | Dewar, Ernstbrunner, et al., 1974 | Vertical value; LLK |
| 8.53 | PE | Dewar, Ernstbrunner, et al., 1974 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CHS+ | 12.5 | ? | EI | Gowenlock, Kay, et al., 1963 | RDSH |
| C2H5+ | 13.7 | ? | EI | Gowenlock, Kay, et al., 1963 | RDSH |
| C6H5S+ | 12.2 | ? | EI | Gowenlock, Kay, et al., 1963 | RDSH |
| C6H6S+ | 10.77 | ? | EI | Gillis, Long, et al., 1968 | RDSH |
| C7H7S+ | 11.7 | ? | EI | Gowenlock, Kay, et al., 1963 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mackle and Mayrick, 1962
Mackle, H.; Mayrick, R.G.,
Studies in the thermochemistry of organic sulphides. Part 1.-The gas-phase heats of formation of phenyl methyl, phenyl ethyl, benzyl methyl, and benzyl ethyl sulphides,
Trans. Faraday Soc., 1962, 58, 33-39. [all data]
Trofimov, Mel'der, et al., 1975
Trofimov, B.A.; Mel'der, U.K.; Pikver, R.I.; Vyalykh, E.P.,
Ionization potentials of unsaturated and sulfides the participation of neighboring multiple bonds of heteroatoms in the stabilization of the radical cation,
Teor. Eksp. Khim., 1975, 11, 129. [all data]
Gowenlock, Kay, et al., 1963
Gowenlock, B.G.; Kay, J.; Majer, J.R.,
Electron impact studies of some sulphides and disulphides,
J. Chem. Soc. Faraday Trans., 1963, 59, 2463. [all data]
Dewar, Ernstbrunner, et al., 1974
Dewar, P.S.; Ernstbrunner, E.; Gilmore, J.R.; Godfrey, M.; Mellor, J.M.,
Conformational analysis of alkyl aryl ethers and alkyl aryl sulphides by photoelectron spectroscopy,
Tetrahedron, 1974, 30, 2455. [all data]
Gillis, Long, et al., 1968
Gillis, R.G.; Long, G.J.; Moritz, A.G.; Occolowitz, J.L.,
Energetics of the electron-impact fragmentation of alkoxybenzenes and alkylthiobenzenes,
Org. Mass Spectrom., 1968, 1, 527. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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